5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one

C33H33NO5S2 — CID 54714388

IUPAC5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one
SMILESCC(C)(C)C(C1=C(O)C(Cc2ccccc2)(Cc2ccccc2)OC1=O)c1cccc(CS(=O)(=O)c2cscn2)c1
InChIInChI=1S/C33H33NO5S2/c1-32(2,3)29(26-16-10-15-25(17-26)21-41(37,38)27-20-40-22-34-27)28-30(35)33(39-31(28)36,18-23-11-6-4-7-12-23)19-24-13-8-5-9-14-24/h4-17,20,22,29,35H,18-19,21H2,1-3H3
InChIKeyOLIOBOVGVJHRGR-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.84
Rot. Bonds9

About 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one

5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one (PubChem CID 54714388) has the molecular formula C33H33NO5S2 and a molecular weight of 587.76 g/mol. Its IUPAC name is 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one.

Molecular Properties

Compound Name5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one
PubChem CID54714388
Molecular FormulaC33H33NO5S2
Molecular Weight587.76 g/mol
Exact Mass587.18
IUPAC Name5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one
SMILESCC(C)(C)C(C1=C(O)C(Cc2ccccc2)(Cc2ccccc2)OC1=O)c1cccc(CS(=O)(=O)c2cscn2)c1
InChIInChI=1S/C33H33NO5S2/c1-32(2,3)29(26-16-10-15-25(17-26)21-41(37,38)27-20-40-22-34-27)28-30(35)33(39-31(28)36,18-23-11-6-4-7-12-23)19-24-13-8-5-9-14-24/h4-17,20,22,29,35H,18-19,21H2,1-3H3
InChIKeyOLIOBOVGVJHRGR-UHFFFAOYSA-N
XLogP6.84
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one?
The IUPAC name of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one (CID 54714388) is 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one.
What is the SMILES notation for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one?
The canonical SMILES for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one is CC(C)(C)C(C1=C(O)C(Cc2ccccc2)(Cc2ccccc2)OC1=O)c1cccc(CS(=O)(=O)c2cscn2)c1.
What is the InChIKey of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one?
The InChIKey is OLIOBOVGVJHRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO5S2/c1-32(2,3)29(26-16-10-15-25(17-26)21-41(37,38)27-20-40-22-34-27)28-30(35)33(39-31(28)36,18-23-11-6-4-7-12-23)19-24-13-8-5-9-14-24/h4-17,20,22,29,35H,18-19,21H2,1-3H3.
What are the key properties of 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one?
5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one has a molecular weight of 587.76 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibenzyl-3-[2,2-dimethyl-1-[3-(1,3-thiazol-4-ylsulfonylmethyl)phenyl]propyl]-4-hydroxyfuran-2-one is sourced from PubChem (CID 54714388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).